1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol

C11H12BrN3O — CID 114684581

IUPAC1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol
SMILESCn1nncc1C(C)(O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrN3O/c1-11(16,10-7-13-14-15(10)2)8-4-3-5-9(12)6-8/h3-7,16H,1-2H3
InChIKeyVRKJSAAQUNEUAM-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.83
Rot. Bonds2

About 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol

1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol (PubChem CID 114684581) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol
PubChem CID114684581
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol
SMILESCn1nncc1C(C)(O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrN3O/c1-11(16,10-7-13-14-15(10)2)8-4-3-5-9(12)6-8/h3-7,16H,1-2H3
InChIKeyVRKJSAAQUNEUAM-UHFFFAOYSA-N
XLogP1.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol?
The IUPAC name of 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol (CID 114684581) is 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol?
The canonical SMILES for 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol is Cn1nncc1C(C)(O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol?
The InChIKey is VRKJSAAQUNEUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-11(16,10-7-13-14-15(10)2)8-4-3-5-9(12)6-8/h3-7,16H,1-2H3.
What are the key properties of 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol?
1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol has a molecular weight of 282.14 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(3-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 114684581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).